(13cis)-7,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene

ChemSpider ID: 10606438
Molecular Formula: C₄₀H₆₄
Monoisotopic mass: 544.500793 Da
Systematic name

(13cis)-7,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene
SMILES and InChIs

SMILES:

C/C(C)=C\CCC(\C)=C\CCC(\C)=C\CCC(/C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C Copied

Std. InChI:

InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21-,36-22+,37-27+,38-28+,39-29+,40-30+ Copied

Std. InChIKey:

YVLPJIGOMTXXLP-UPMZUIFGSA-N Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	16.603	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	16.60	ACD/LogD (pH 7.4):	16.60
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	10000000.00	ACD/KOC (pH 7.4):	10000000.00
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	20	Polar Surface Area:	0 Å²
Index of Refraction:	1.504	Molar Refractivity:	186.626 cm³
Molar Volume:	629.748 cm³	Polarizability:	73.984 10^-24cm³
Surface Tension:	30.3339996337891 dyne/cm	Density:	0.865 g/cm³
Flash Point:	332.983 °C	Enthalpy of Vaporization:	88.559 kJ/mol
Boiling Point:	620.258 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.90
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.42
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.39
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.29
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.26
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	TK, thymidine kinase	1kim	0.00

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(13cis)-7,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene

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Std. InChI:

Std. InChIKey:

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(13cis)-7,7',8,8',11,11',12,12'-Octahydro-psi,psi-carotene

SMILES:

Std. InChI:

Std. InChIKey:

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Properties

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SimBioSys LASSO

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